#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211042.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211042
loop_
_publ_author_name
'Tominaka, Satoshi'
'Henke, Sebastian'
'Cheetham, Anthony K.'
_publ_section_title
;
 Coordination polymers of alkali metal trithiocyanurates: structure
 determinations and ionic conductivity measurements using single crystals
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9400
_journal_paper_doi               10.1039/c3ce41150h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6 H10.5 N6 O3 Rb1.5 S6'
_chemical_formula_sum            'C6 H10.5 N6 O3 Rb1.5 S6'
_chemical_formula_weight         535.27
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                107.984(4)
_cell_angle_beta                 94.103(3)
_cell_angle_gamma                102.469(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5673(3)
_cell_length_b                   11.2806(6)
_cell_length_c                   11.4428(4)
_cell_measurement_reflns_used    7535
_cell_measurement_temperature    298.9(8)
_cell_measurement_theta_max      71.1390
_cell_measurement_theta_min      4.1040
_cell_volume                     897.06(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      298.9(8)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9763
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_details
;
  1 omega    4.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 26

  2 omega   32.00   64.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 32

  3 omega  -65.00  -31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 34

  4 omega   -2.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -90.0000 26

  5 omega  -66.00  -21.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000  -60.0000 45

  6 omega   79.00  126.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   90.0000 47

  7 omega   33.00  124.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000   60.0000 91

  8 omega   75.00  113.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000    0.0000 38

  9 omega   29.00  124.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500   37.0000 -180.0000 95

 10 omega  -17.00    8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   37.0000  120.0000 25

 11 omega  -69.00  -41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   37.0000  120.0000 28

 12 omega -110.00  -20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000 -150.0000 90

 13 omega   37.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -60.0000 33

 14 omega   38.00   68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   90.0000 30

 15 omega   89.00  154.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000   30.0000 65

 16 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -180.0000 25

 17 omega   43.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000    0.0000 29

 18 omega   97.00  136.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -70.0000  127.9469 39

 19 omega   44.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  139.8682 26

 20 omega   71.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000    0.0000 30

 21 omega  122.00  177.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -30.0000 55

 22 omega   39.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000    0.0000 25

 23 omega   84.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  -60.0000 42

 24 omega   41.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  150.0000 30

 25 omega   42.00   67.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   60.0000 25

 26 omega   77.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000    0.0000 40

 27 omega  136.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000    0.0000 37

 28 omega  108.00  133.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000   60.0000 25

 29 omega   38.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000   60.0000 26

 30 omega   38.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -30.0000 34

 31 omega   49.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -70.0000  127.9469 31

 32 omega   47.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   30.0000 26

 33 omega   95.00  140.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -90.0000 45

 34 omega   48.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -120.0000 33

 35 omega   53.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -90.0000 27

 36 omega  119.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  120.0000 26

 37 omega  148.00  173.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -90.0000 25

 38 omega   53.00   82.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -30.0000 29

 39 omega   38.00   70.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  150.0000 32

 40 omega  135.00  175.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -120.0000 40

 41 omega   79.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000    0.0000 41

 42 omega   92.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -120.0000 25

 43 omega   89.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  120.0000 27

 44 omega   46.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -120.0000 25

 45 omega   74.00  145.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  139.8682 71

 46 omega   89.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000   90.0000 27

 47 omega   68.00  134.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000    5.3638 66

 48 omega  106.00  133.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000   90.0000 27

 49 omega   88.00  114.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -180.0000 26

 50 omega  101.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000   60.0000 27

 51 omega   41.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -81.3666 65

 52 omega  -30.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 100

 53 omega   32.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -150.0000 45

 54 omega -125.00  -25.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000  120.0000 100

 55 omega -124.00  -33.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000 -150.0000 91

 56 omega  -15.00   85.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -77.0000   90.0000 100

 57 omega   25.00  125.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000    0.0000 100

 58 omega   25.00  125.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000 -150.0000 100

 59 omega   25.00  125.00   1.0000    1.1400
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000  -60.0000 100

 60 omega   88.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000    0.0000 90

 61 omega   84.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000 -120.0000 94

 62 omega   37.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -90.0000 35

 63 omega   84.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000   90.0000 94

 64 omega   37.00   72.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 35

 65 omega   79.00  118.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  120.0000 39

 66 omega   88.00  119.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000 -180.0000 31
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1919855000
_diffrn_orient_matrix_UB_12      -0.0672477000
_diffrn_orient_matrix_UB_13      0.0164816000
_diffrn_orient_matrix_UB_21      -0.0533812000
_diffrn_orient_matrix_UB_22      -0.0582943000
_diffrn_orient_matrix_UB_23      -0.1421856000
_diffrn_orient_matrix_UB_31      0.0689107000
_diffrn_orient_matrix_UB_32      -0.1186580000
_diffrn_orient_matrix_UB_33      0.0009512000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12265
_diffrn_reflns_theta_full        71.9829
_diffrn_reflns_theta_max         71.15
_diffrn_reflns_theta_min         4.11
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.154
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.5026
_exptl_crystal_size_mid          0.0751
_exptl_crystal_size_min          0.0386
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²+0.8496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                3368
_reflns_number_total             3453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41150h.txt
_cod_data_source_block           RbTTC2
_cod_original_formula_sum        'C6 H10.50 N6 O3 Rb1.50 S6'
_cod_database_code               7211042
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'S6 N6 C6 H9 O2.5 Rb1.5'
_reflns_odcompleteness_completeness 97.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 H1B-O1 = O1-H1A
 0.957 with sigma of 0.02
 H2B-O2 = O2-H2A
 0.957 with sigma of 0.02
 H3A-O3
 0.957 with sigma of 0.02
 H3B-O3
 0.957 with sigma of 0.02
 H2A-O2 = O2-H2B
 0.958 with sigma of 0.02
 H1A-O1 = O1-H1B
 0.958 with sigma of 0.02
 H3A-O3
 0.958 with sigma of 0.02
 H3B-O3
 0.958 with sigma of 0.02
 H1B-H1A
 1.513 with sigma of 0.04
 H2B-H2A
 1.513 with sigma of 0.04
 H2A-H2B
 1.515 with sigma of 0.04
 H1A-H1B
 1.515 with sigma of 0.04
3. Others
 Fixed Sof: H3B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N4(H4), N5(H5), N6(H6)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
H1A H -0.277(3) -0.509(6) 0.142(5) 0.11(2) Uiso 1 1 d D
H1B H -0.097(8) -0.519(8) 0.198(5) 0.17(3) Uiso 1 1 d D
H3A H -0.205(5) -0.148(4) -0.021(3) 0.075(14) Uiso 1 1 d D
H2A H 0.507(5) -0.288(3) 0.022(3) 0.061(12) Uiso 1 1 d D
H2B H 0.540(6) -0.215(5) 0.159(2) 0.097(18) Uiso 1 1 d D
H3B H -0.040(14) -0.013(6) 0.030(10) 0.08(3) Uiso 0.50 1 d PD
C1 C 0.2056(4) 0.0230(3) 0.6334(2) 0.0297(5) Uani 1 1 d .
C2 C 0.3348(4) 0.3681(3) 0.2224(2) 0.0305(5) Uani 1 1 d .
C4 C 0.2761(4) 0.3963(2) 0.4321(2) 0.0283(5) Uani 1 1 d .
C7 C 0.3214(4) 0.1976(2) 0.2959(2) 0.0289(5) Uani 1 1 d .
C9 C 0.2527(4) -0.1731(3) 0.4940(2) 0.0300(5) Uani 1 1 d .
C10 C 0.1771(4) -0.1599(3) 0.6978(2) 0.0283(5) Uani 1 1 d .
N1 N 0.2479(3) -0.0480(2) 0.5230(2) 0.0311(5) Uani 1 1 d .
H1 H 0.2729 -0.0108 0.4689 0.037 Uiso 1 1 calc R
N2 N 0.1770(3) -0.0345(2) 0.7206(2) 0.0313(5) Uani 1 1 d .
H2 H 0.1583 0.0097 0.7925 0.038 Uiso 1 1 calc R
N3 N 0.3441(3) 0.2465(2) 0.2030(2) 0.0316(5) Uani 1 1 d .
N4 N 0.3001(3) 0.4398(2) 0.3358(2) 0.0315(5) Uani 1 1 d .
H4 H 0.2933 0.5173 0.3457 0.038 Uiso 1 1 calc R
N5 N 0.2080(3) -0.2262(2) 0.5821(2) 0.0316(5) Uani 1 1 d .
H5 H 0.1981 -0.3074 0.5643 0.038 Uiso 1 1 calc R
N6 N 0.2898(3) 0.2732(2) 0.4086(2) 0.0317(5) Uani 1 1 d .
H6 H 0.2780 0.2407 0.4672 0.038 Uiso 1 1 calc R
O1 O -0.1520(4) -0.4998(3) 0.1319(3) 0.0625(7) Uani 1 1 d D
O2 O 0.4693(3) -0.2241(2) 0.0834(2) 0.0497(5) Uani 1 1 d D
O3 O -0.1100(4) -0.0884(2) 0.0401(2) 0.0491(5) Uani 1 1 d D
S1 S 0.23323(12) 0.48371(7) 0.56797(6) 0.03944(17) Uani 1 1 d .
S2 S 0.14183(11) -0.23452(7) 0.80116(6) 0.03896(17) Uani 1 1 d .
S3 S 0.33006(11) 0.04584(6) 0.28033(6) 0.03659(16) Uani 1 1 d .
S4 S 0.36163(12) 0.43985(7) 0.11365(7) 0.04366(18) Uani 1 1 d .
S5 S 0.31180(13) -0.25466(7) 0.36174(7) 0.04391(19) Uani 1 1 d .
S6 S 0.19297(11) 0.17431(7) 0.65755(7) 0.03869(17) Uani 1 1 d .
Rb1 Rb 0.5000 0.0000 0.0000 0.04479(12) Uani 1 2 d S
Rb2 Rb 0.06933(5) -0.28183(3) 0.08622(3) 0.05119(11) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.4688 1.6079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -7 3 0.0540 0.0000 -7.0000 3.0000 0.5202 -0.0185 0.8335
0 7 -3 0.0210 -0.0000 7.0000 -3.0000 -0.5202 0.0185 -0.8335
5 -2 -1 0.2443 5.0000 -2.0000 -1.0000 -0.8419 -0.0081 0.5809
-5 2 1 0.2483 -5.0000 2.0000 1.0000 0.8419 0.0081 -0.5809
0 0 -7 0.0103 -0.0000 0.0000 -7.0000 -0.1154 0.9953 -0.0067
0 0 7 0.0283 0.0000 -0.0000 7.0000 0.1154 -0.9953 0.0067
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 S6 120.5(2) . .
N2 C1 N1 117.2(2) . .
N2 C1 S6 122.2(2) . .
N3 C2 N4 119.6(2) . .
N3 C2 S4 123.2(2) . .
N4 C2 S4 117.1(2) . .
N4 C4 N6 114.0(2) . .
N4 C4 S1 123.7(2) . .
N6 C4 S1 122.4(2) . .
N3 C7 N6 119.6(2) . .
N3 C7 S3 122.4(2) . .
N6 C7 S3 118.0(2) . .
N1 C9 S5 122.9(2) . .
N5 C9 N1 114.7(2) . .
N5 C9 S5 122.4(2) . .
N2 C10 N5 116.9(2) . .
N2 C10 S2 123.6(2) . .
N5 C10 S2 119.5(2) . .
C9 N1 C1 124.2(2) . .
C1 N2 C10 121.9(2) . .
C2 N3 C7 118.9(2) . .
C2 N3 Rb1 141.13(17) . .
C7 N3 Rb1 98.54(16) . .
C4 N4 C2 124.2(2) . .
C9 N5 C10 124.7(2) . .
C4 N6 C7 123.7(2) . .
Rb2 O1 Rb2 98.49(8) . 2_545
Rb1 O2 Rb2 97.39(7) . .
Rb2 O3 Rb1 147.89(8) . 1_455
C10 S2 Rb1 88.25(9) . 1_556
C10 S2 Rb2 159.69(10) . 1_556
Rb1 S2 Rb2 78.989(16) 1_556 1_556
C7 S3 Rb1 93.27(9) . .
C7 S3 Rb2 136.77(9) . .
Rb1 S3 Rb2 76.286(15) . .
C2 S4 Rb2 99.68(10) . 2
C9 S5 Rb2 119.08(10) . .
C1 S6 Rb2 111.26(10) . 2_556
N3 Rb1 N3 180.0 . 2_655
N3 Rb1 Rb2 88.15(4) 2_655 2_655
N3 Rb1 Rb2 91.85(4) . 2_655
N3 Rb1 Rb2 91.85(4) 2_655 .
N3 Rb1 Rb2 88.15(4) . .
O2 Rb1 N3 112.39(6) . .
O2 Rb1 N3 67.61(6) 2_655 .
O2 Rb1 N3 112.39(6) 2_655 2_655
O2 Rb1 N3 67.60(6) . 2_655
O2 Rb1 O2 180.0 2_655 .
O2 Rb1 O3 115.81(6) 2_655 1_655
O2 Rb1 O3 115.81(6) . 2
O2 Rb1 O3 64.19(6) 2_655 2
O2 Rb1 O3 64.19(6) . 1_655
O2 Rb1 S2 74.58(5) . 1_554
O2 Rb1 S2 105.42(5) 2_655 1_554
O2 Rb1 S2 74.58(5) 2_655 2_656
O2 Rb1 S2 105.42(5) . 2_656
O2 Rb1 S3 67.71(5) . .
O2 Rb1 S3 112.29(5) 2_655 .
O2 Rb1 S3 112.29(5) . 2_655
O2 Rb1 S3 67.71(5) 2_655 2_655
O2 Rb1 Rb2 41.50(5) . .
O2 Rb1 Rb2 138.50(5) 2_655 .
O2 Rb1 Rb2 41.50(5) 2_655 2_655
O2 Rb1 Rb2 138.50(5) . 2_655
O3 Rb1 N3 51.48(5) 2 .
O3 Rb1 N3 128.52(5) 1_655 .
O3 Rb1 N3 128.52(5) 2 2_655
O3 Rb1 N3 51.48(5) 1_655 2_655
O3 Rb1 O3 180.0 2 1_655
O3 Rb1 S2 64.02(4) 1_655 2_656
O3 Rb1 S2 64.02(4) 2 1_554
O3 Rb1 S2 115.98(4) 1_655 1_554
O3 Rb1 S2 115.98(4) 2 2_656
O3 Rb1 S3 105.75(4) 2 2_655
O3 Rb1 S3 74.25(4) 1_655 2_655
O3 Rb1 S3 105.75(4) 1_655 .
O3 Rb1 S3 74.25(4) 2 .
O3 Rb1 Rb2 74.33(4) 2 .
O3 Rb1 Rb2 105.67(4) 1_655 .
O3 Rb1 Rb2 74.33(4) 1_655 2_655
O3 Rb1 Rb2 105.67(4) 2 2_655
S2 Rb1 N3 111.27(4) 2_656 2_655
S2 Rb1 N3 68.73(4) 2_656 .
S2 Rb1 N3 111.27(4) 1_554 .
S2 Rb1 N3 68.73(4) 1_554 2_655
S2 Rb1 S2 179.998(1) 2_656 1_554
S2 Rb1 S3 100.696(17) 2_656 2_655
S2 Rb1 S3 100.697(18) 1_554 .
S2 Rb1 S3 79.304(17) 2_656 .
S2 Rb1 S3 79.303(17) 1_554 2_655
S2 Rb1 Rb2 51.370(12) 1_554 .
S2 Rb1 Rb2 51.371(12) 2_656 2_655
S2 Rb1 Rb2 128.629(12) 2_656 .
S2 Rb1 Rb2 128.630(12) 1_554 2_655
S3 Rb1 N3 44.71(4) 2_655 2_655
S3 Rb1 N3 135.29(4) . 2_655
S3 Rb1 N3 135.29(4) 2_655 .
S3 Rb1 N3 44.71(4) . .
S3 Rb1 S3 180.0 2_655 .
S3 Rb1 Rb2 125.901(13) . 2_655
S3 Rb1 Rb2 54.099(13) 2_655 2_655
S3 Rb1 Rb2 125.900(13) 2_655 .
S3 Rb1 Rb2 54.099(13) . .
Rb2 Rb1 Rb2 180.0 2_655 .
O1 Rb2 O1 81.51(8) . 2_545
O1 Rb2 O2 126.74(8) . .
O1 Rb2 O3 118.53(8) . .
O1 Rb2 S2 59.69(5) 2_545 1_554
O1 Rb2 S2 129.34(6) . 1_554
O1 Rb2 S3 134.35(6) 2_545 .
O1 Rb2 S3 135.44(6) . .
O1 Rb2 S4 63.15(6) . 2
O1 Rb2 S4 74.68(6) 2_545 2
O1 Rb2 S5 110.33(6) 2_545 .
O1 Rb2 S5 80.89(6) . .
O1 Rb2 S6 69.56(6) . 2_556
O1 Rb2 S6 150.68(6) 2_545 2_556
O1 Rb2 Rb1 88.77(5) 2_545 .
O1 Rb2 Rb1 167.08(7) . .
O1 Rb2 Rb2 42.83(6) . 2_545
O1 Rb2 Rb2 38.68(5) 2_545 2_545
O2 Rb2 O1 71.68(8) . 2_545
O2 Rb2 O3 114.73(7) . .
O2 Rb2 S2 72.97(5) . 1_554
O2 Rb2 S3 64.38(5) . .
O2 Rb2 S4 142.09(5) . 2
O2 Rb2 S5 67.48(5) . .
O2 Rb2 S6 130.03(5) . 2_556
O2 Rb2 Rb1 41.10(5) . .
O2 Rb2 Rb2 99.32(5) . 2_545
O3 Rb2 O1 121.66(7) . 2_545
O3 Rb2 S2 67.31(5) . 1_554
O3 Rb2 S3 69.87(5) . .
O3 Rb2 S4 69.89(5) . 2
O3 Rb2 S5 125.98(5) . .
O3 Rb2 S6 71.28(5) . 2_556
O3 Rb2 Rb1 73.89(5) . .
O3 Rb2 Rb2 131.50(5) . 2_545
S2 Rb2 S3 94.958(18) 1_554 .
S2 Rb2 S4 75.314(19) 1_554 2
S2 Rb2 S6 138.45(2) 1_554 2_556
S2 Rb2 Rb1 49.640(13) 1_554 .
S2 Rb2 Rb2 93.081(16) 1_554 2_545
S3 Rb2 S6 73.545(18) . 2_556
S3 Rb2 Rb1 49.614(12) . .
S3 Rb2 Rb2 158.546(18) . 2_545
S4 Rb2 S3 139.24(2) 2 .
S4 Rb2 S6 87.74(2) 2 2_556
S4 Rb2 Rb1 122.400(15) 2 .
S4 Rb2 Rb2 62.159(15) 2 2_545
S5 Rb2 S2 140.12(2) . 1_554
S5 Rb2 S3 63.648(18) . .
S5 Rb2 S4 142.90(2) . 2
S5 Rb2 S6 70.502(19) . 2_556
S5 Rb2 Rb1 94.681(17) . .
S5 Rb2 Rb2 97.973(17) . 2_545
S6 Rb2 Rb1 120.547(15) 2_556 .
S6 Rb2 Rb2 112.248(16) 2_556 2_545
Rb1 Rb2 Rb2 126.949(13) . 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.372(3) .
C1 N2 1.354(3) .
C1 S6 1.667(3) .
C2 N3 1.338(4) .
C2 N4 1.378(3) .
C2 S4 1.683(3) .
C4 N4 1.346(3) .
C4 N6 1.359(3) .
C4 S1 1.661(3) .
C7 N3 1.346(3) .
C7 N6 1.378(3) .
C7 S3 1.681(3) .
C9 N1 1.356(3) .
C9 N5 1.351(3) .
C9 S5 1.658(3) .
C10 N2 1.357(3) .
C10 N5 1.369(3) .
C10 S2 1.656(3) .
N3 Rb1 3.513(2) .
O1 Rb2 3.127(3) 2_545
O1 Rb2 2.875(3) .
O2 Rb1 2.937(3) .
O2 Rb2 2.960(3) .
O3 Rb1 3.358(3) 1_455
O3 Rb2 2.961(3) .
S2 Rb1 3.4389(8) 1_556
S2 Rb2 3.5256(7) 1_556
S3 Rb1 3.4733(7) .
S3 Rb2 3.6937(8) .
S4 Rb2 3.5985(10) 2
S5 Rb2 3.4253(9) .
S6 Rb2 3.6993(8) 2_556
Rb1 N3 3.513(2) 2_655
Rb1 O2 2.937(3) 2_655
Rb1 O3 3.358(3) 1_655
Rb1 O3 3.358(3) 2
Rb1 S2 3.4389(8) 1_554
Rb1 S2 3.4389(8) 2_656
Rb1 S3 3.4733(7) 2_655
Rb1 Rb2 4.4299(4) .
Rb1 Rb2 4.4299(4) 2_655
Rb2 O1 3.127(3) 2_545
Rb2 S2 3.5255(7) 1_554
Rb2 S4 3.5984(10) 2
Rb2 S6 3.6993(8) 2_556
Rb2 Rb2 4.5496(8) 2_545
